REMARK Name = BDB022180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.779 1.316 -3.141 0.00 0.00 +0.068 C ATOM 2 C LIG 1 2.160 0.381 -2.053 0.00 0.00 +0.066 A ATOM 3 C LIG 1 1.321 -0.271 -1.127 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.155 -0.239 -0.913 0.00 0.00 +0.083 C ATOM 5 C LIG 1 -0.588 -1.429 -0.018 0.00 0.00 +0.171 C ATOM 6 C LIG 1 0.421 -1.718 1.125 0.00 0.00 +0.240 C ATOM 7 N LIG 1 1.764 -1.656 0.818 0.00 0.00 -0.268 N ATOM 8 H LIG 1 2.418 -1.907 1.548 0.00 0.00 +0.156 HD ATOM 9 O LIG 1 0.060 -2.067 2.251 0.00 0.00 -0.273 OA ATOM 10 C LIG 1 2.173 -0.986 -0.317 0.00 0.00 +0.133 A ATOM 11 N LIG 1 3.460 -0.797 -0.803 0.00 0.00 -0.218 N ATOM 12 N LIG 1 3.450 0.109 -1.823 0.00 0.00 -0.170 NA ENDROOT BRANCH 4 13 ATOM 13 C LIG 1 -0.486 1.144 -0.360 0.00 0.00 -0.038 A ATOM 14 C LIG 1 -1.429 1.932 -1.044 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -1.793 3.195 -0.571 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -1.232 3.703 0.608 0.00 0.00 +0.055 A ATOM 17 C LIG 1 -0.291 2.924 1.294 0.00 0.00 +0.012 A ATOM 18 C LIG 1 0.072 1.659 0.822 0.00 0.00 +0.005 A BRANCH 16 19 ATOM 19 C LIG 1 -1.606 5.076 1.108 0.00 0.00 +0.417 C ATOM 20 F LIG 1 -1.525 5.191 2.464 0.00 0.00 -0.166 F ATOM 21 F LIG 1 -0.801 6.050 0.602 0.00 0.00 -0.166 F ATOM 22 F LIG 1 -2.879 5.436 0.782 0.00 0.00 -0.166 F ENDBRANCH 16 19 ENDBRANCH 4 13 BRANCH 11 23 ATOM 23 C LIG 1 4.687 -1.405 -0.408 0.00 0.00 +0.067 A ATOM 24 C LIG 1 5.897 -0.815 -0.808 0.00 0.00 +0.028 A ATOM 25 C LIG 1 7.118 -1.381 -0.433 0.00 0.00 +0.002 A ATOM 26 C LIG 1 7.142 -2.546 0.328 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.946 -3.155 0.705 0.00 0.00 +0.002 A ATOM 28 C LIG 1 4.720 -2.593 0.334 0.00 0.00 +0.028 A ENDBRANCH 11 23 BRANCH 5 29 ATOM 29 N LIG 1 -1.932 -1.315 0.547 0.00 0.00 -0.299 N ATOM 30 H LIG 1 -1.993 -1.188 1.551 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -3.053 -1.274 -0.245 0.00 0.00 +0.245 C ATOM 32 O LIG 1 -2.999 -1.309 -1.470 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.361 -1.140 0.453 0.00 0.00 +0.037 A ATOM 34 C LIG 1 -4.563 -1.607 1.758 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -5.810 -1.455 2.369 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -6.859 -0.845 1.680 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.667 -0.393 0.375 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -5.423 -0.543 -0.239 0.00 0.00 +0.013 A ENDBRANCH 31 33 ENDBRANCH 5 29 TORSDOF 5